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IFLAB-ZINC04263422

 MMsINC code: MMs02031821
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(CCCC(=O)N2CCCCC2)C1=S
InChI:   InChI=1/C20H22N2O4S2/c23-18(21-8-2-1-3-9-21)5-4-10-22-19(24)17(28-20(22)27)12-14-6-7-15-16(11-14)26-13-25-15/h6-7,11-12H,1-5,8-10,13H2/b17-12-

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Potential Energy
Epot(MMFF94)=77.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -5.09747  SlogP: 3.4092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032397  Sterimol/B1: 2.4958  Sterimol/B2: 3.43025  Sterimol/B3: 3.82773
  Sterimol/B4: 7.32333  Sterimol/L: 21.1735 
 
 Surface and Volume Properties
  Accessible surface: 678.72  Positive charged surface: 424.282  Negative charged surface: 254.438  Volume: 373.25
  Hydrophobic surface: 463.756  Hydrophilic surface: 214.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.